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ID: ALA4648952
Max Phase: Preclinical
Molecular Formula: C10H7Cl2NO2S
Molecular Weight: 276.14
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CC(S)C(=O)N1c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C10H7Cl2NO2S/c11-6-2-1-5(3-7(6)12)13-9(14)4-8(16)10(13)15/h1-3,8,16H,4H2
Standard InChI Key: MBMARGKNQVOHBM-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase-1 7046 Activities
Matrix metalloproteinase-2 6627 Activities
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Matrix metalloproteinase 3 3433 Activities
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Matrix metalloproteinase 7 1073 Activities
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Matrix metalloproteinase 8 1942 Activities
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Matrix metalloproteinase 14 1592 Activities
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Histone deacetylase 3 3654 Activities
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Histone deacetylase 8 4516 Activities
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ADAM17 3550 Activities
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HepG2 196354 Activities
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HEK293 82097 Activities
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A549 127892 Activities
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Associated Targets(non-human)
Pseudolysin 353 Activities
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Pseudomonas aeruginosa 123386 Activities
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Hathewaya histolytica 12 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 276.14 | Molecular Weight (Monoisotopic): 274.9575 | AlogP: 2.56 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.38 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.23 | CX Basic pKa: | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.63 | Np Likeness Score: -1.38 |
References
| 1. Konstantinović J, Yahiaoui S, Alhayek A, Haupenthal J, Schönauer E, Andreas A, Kany AM, Müller R, Koehnke J, Berger FK, Bischoff M, Hartmann RW, Brandstetter H, Hirsch AKH.. (2020) N-Aryl-3-mercaptosuccinimides as Antivirulence Agents Targeting Pseudomonas aeruginosa Elastase and Clostridium Collagenases., 63 (15): [PMID:32470298] [10.1021/acs.jmedchem.0c00584] |
Source
Source(1):